(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;(2R,3S)-2,3,4-trihydroxybutanoic acid

C16H25N3O7 — CID 160911365

IUPAC(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;(2R,3S)-2,3,4-trihydroxybutanoic acid
SMILESN[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccncc1.O=C(O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C12H17N3O2.C4H8O5/c13-10(12(17)15-7-1-2-8-15)11(16)9-3-5-14-6-4-9;5-1-2(6)3(7)4(8)9/h3-6,10-11,16H,1-2,7-8,13H2;2-3,5-7H,1H2,(H,8,9)/t10-,11+;2-,3+/m10/s1
InChIKeySQVDABQGFMNSTN-UTZABVMBSA-N
MW371.39 g/mol
LogP-2.15
Rot. Bonds6

About (2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;(2R,3S)-2,3,4-trihydroxybutanoic acid

(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;(2R,3S)-2,3,4-trihydroxybutanoic acid (PubChem CID 160911365) has the molecular formula C16H25N3O7 and a molecular weight of 371.39 g/mol. Its IUPAC name is (2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;(2R,3S)-2,3,4-trihydroxybutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;(2R,3S)-2,3,4-trihydroxybutanoic acid
PubChem CID160911365
Molecular FormulaC16H25N3O7
Molecular Weight371.39 g/mol
Exact Mass371.17
IUPAC Name(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;(2R,3S)-2,3,4-trihydroxybutanoic acid
SMILESN[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccncc1.O=C(O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C12H17N3O2.C4H8O5/c13-10(12(17)15-7-1-2-8-15)11(16)9-3-5-14-6-4-9;5-1-2(6)3(7)4(8)9/h3-6,10-11,16H,1-2,7-8,13H2;2-3,5-7H,1H2,(H,8,9)/t10-,11+;2-,3+/m10/s1
InChIKeySQVDABQGFMNSTN-UTZABVMBSA-N
XLogP-2.15
TPSA177.44 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.39
LogP ≤ 5-2.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane;sulfane
CID 158733904
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(2R,3S)-2-amino-3-(4-chlorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one
CID 24759914
2-amino-3-hydroxy-3-pyridin-3-yl-1-pyrrolidin-1-ylpropan-1-one
CID 50940502
(2R,3S)-2-amino-3-hydroxy-3-pyridin-3-yl-1-pyrrolidin-1-ylpropan-1-one;methane
CID 169423845
(2S,3R)-2-amino-3-hydroxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;sulfane;dihydrochloride
CID 169431320
(2R,3S)-2-[amino(hexyl)amino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one
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CID 68956648
N-[(2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 70894299
(3S)-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one
CID 143270082
2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-quinolin-3-ylpropan-1-one;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;(2R,3S)-2,3,4-trihydroxybutanoic acid?
The IUPAC name of (2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;(2R,3S)-2,3,4-trihydroxybutanoic acid (CID 160911365) is (2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;(2R,3S)-2,3,4-trihydroxybutanoic acid.
What is the SMILES notation for (2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;(2R,3S)-2,3,4-trihydroxybutanoic acid?
The canonical SMILES for (2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;(2R,3S)-2,3,4-trihydroxybutanoic acid is N[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccncc1.O=C(O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;(2R,3S)-2,3,4-trihydroxybutanoic acid?
The InChIKey is SQVDABQGFMNSTN-UTZABVMBSA-N. The full InChI is InChI=1S/C12H17N3O2.C4H8O5/c13-10(12(17)15-7-1-2-8-15)11(16)9-3-5-14-6-4-9;5-1-2(6)3(7)4(8)9/h3-6,10-11,16H,1-2,7-8,13H2;2-3,5-7H,1H2,(H,8,9)/t10-,11+;2-,3+/m10/s1.
What are the key properties of (2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;(2R,3S)-2,3,4-trihydroxybutanoic acid?
(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;(2R,3S)-2,3,4-trihydroxybutanoic acid has a molecular weight of 371.39 g/mol, XLogP of -2.15, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;(2R,3S)-2,3,4-trihydroxybutanoic acid is sourced from PubChem (CID 160911365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).